#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305769
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Joel T. Mague'
'Heikki M. Tuononen'
_publ_section_title
;
New Tetraphosphane Ligands {(X2P)2NC6H4N(PX2)2} (X = Cl, F, OMe,
OC6H4OMe-o): Synthesis, Derivatization, Group 10 and 11 Metal Complexes and
Catalytic Investigations. DFT Calculations on Intermolecular P...P
Interactions in Halo-Phosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7035
_journal_page_last               7047
_journal_paper_doi               10.1021/ic800724u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C74 H78 Br4 Cu4 N8 O16 P4'
_chemical_formula_weight         2033.12
_chemical_name_systematic
; 
 /m-{1,4-Bis[bis(bis(o-methoxyphenoxy)phosphino)amino]
benzene}bis{μ-dibromobis(acetonitrile)dicopper(I)}
acetonitrile solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.528(1)
_cell_angle_beta                 98.468(1)
_cell_angle_gamma                97.337(1)
_cell_formula_units_Z            1
_cell_length_a                   9.8172(6)
_cell_length_b                   13.6523(8)
_cell_length_c                   16.417(1)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.28
_cell_volume                     2040.5(2)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36417
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.8058
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      6.489
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²+1.4209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                8470
_reflns_number_total             10031
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic800724u-file001_7.cif
_cod_data_source_block           msb247
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2040.4(2)
_cod_database_code               4305769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29083(19) 0.40546(14) 0.61639(12) 0.0157(4) Uani 1 1 d . . .
Cu2 Cu 0.16398(19) 0.23403(14) 0.64891(12) 0.0157(4) Uani 1 1 d . . .
Br1 Br 0.36599(17) 0.23069(12) 0.56418(11) 0.0209(4) Uani 1 1 d . . .
Br2 Br 0.02681(16) 0.34573(12) 0.59448(11) 0.0205(4) Uani 1 1 d . . .
P1 P 0.3786(4) 0.4903(3) 0.7543(2) 0.0121(7) Uani 1 1 d . A .
P2 P 0.2938(4) 0.2899(3) 0.7792(2) 0.0127(7) Uani 1 1 d . A .
O1 O 0.3141(10) 0.5905(8) 0.8042(7) 0.014(2) Uani 1 1 d . . .
O2 O 0.1047(12) 0.6116(9) 0.8875(7) 0.022(2) Uani 1 1 d . . .
O3 O 0.5435(10) 0.5428(8) 0.7849(7) 0.015(2) Uani 1 1 d . . .
O4 O 0.5426(12) 0.6641(8) 0.6850(7) 0.019(2) Uani 1 1 d . . .
O5 O 0.2215(11) 0.2749(8) 0.8587(7) 0.017(2) Uani 1 1 d D . .
O7 O 0.4307(11) 0.2381(8) 0.7963(7) 0.016(2) Uani 1 1 d . . .
O8 O 0.5372(12) 0.2023(8) 0.9381(7) 0.021(2) Uani 1 1 d . A .
N1 N 0.3724(13) 0.4166(9) 0.8207(8) 0.012(2) Uani 1 1 d . . .
N2 N 0.0522(14) 0.0902(10) 0.6116(9) 0.020(3) Uani 1 1 d . . .
N3 N 0.3064(14) 0.4643(10) 0.5200(9) 0.019(3) Uani 1 1 d . . .
C1 C 0.1971(15) 0.6208(11) 0.7658(10) 0.014(3) Uani 1 1 d . . .
C2 C 0.1912(17) 0.6405(12) 0.6881(10) 0.018(3) Uani 1 1 d . . .
H2 H 0.2671 0.6322 0.6583 0.021 Uiso 1 1 calc R . .
C3 C 0.0736(18) 0.6726(12) 0.6531(11) 0.023(3) Uani 1 1 d . . .
H3 H 0.0673 0.6840 0.5985 0.028 Uiso 1 1 calc R . .
C4 C -0.0337(17) 0.6876(13) 0.6985(12) 0.025(4) Uani 1 1 d . . .
H4 H -0.1134 0.7105 0.6751 0.030 Uiso 1 1 calc R . .
C5 C -0.0274(17) 0.6699(13) 0.7778(12) 0.023(3) Uani 1 1 d . . .
H5 H -0.1010 0.6826 0.8090 0.027 Uiso 1 1 calc R . .
C6 C 0.0870(16) 0.6334(12) 0.8115(10) 0.017(3) Uani 1 1 d D . .
C7 C 0.000(2) 0.6326(19) 0.9394(13) 0.038(5) Uani 1 1 d . . .
H7A H -0.0061 0.7068 0.9547 0.058 Uiso 1 1 calc R . .
H7B H 0.0258 0.6153 0.9927 0.058 Uiso 1 1 calc R . .
H7C H -0.0905 0.5901 0.9064 0.058 Uiso 1 1 calc R . .
C8 C 0.5981(15) 0.6496(11) 0.8237(10) 0.015(3) Uani 1 1 d . . .
C9 C 0.6535(16) 0.6891(12) 0.9117(10) 0.018(3) Uani 1 1 d . . .
H9 H 0.6497 0.6450 0.9467 0.021 Uiso 1 1 calc R . .
C10 C 0.7153(17) 0.7941(13) 0.9489(11) 0.022(3) Uani 1 1 d . . .
H10 H 0.7543 0.8223 1.0094 0.026 Uiso 1 1 calc R . .
C11 C 0.7193(17) 0.8569(13) 0.8971(11) 0.022(3) Uani 1 1 d . . .
H11 H 0.7612 0.9286 0.9225 0.027 Uiso 1 1 calc R . .
C12 C 0.6633(17) 0.8175(12) 0.8085(11) 0.021(3) Uani 1 1 d . . .
H12 H 0.6669 0.8619 0.7738 0.025 Uiso 1 1 calc R . .
C13 C 0.6021(15) 0.7128(12) 0.7708(10) 0.016(3) Uani 1 1 d . . .
C14 C 0.5470(19) 0.7275(13) 0.6292(11) 0.025(4) Uani 1 1 d . . .
H14A H 0.4969 0.7852 0.6493 0.037 Uiso 1 1 calc R . .
H14B H 0.5023 0.6848 0.5694 0.037 Uiso 1 1 calc R . .
H14C H 0.6447 0.7557 0.6309 0.037 Uiso 1 1 calc R . .
O6 O 0.0807(13) 0.0965(10) 0.8477(8) 0.027(3) Uani 0.859(17) 1 d PD A 1
C15 C 0.0760(18) 0.2639(14) 0.8447(12) 0.021(4) Uani 0.859(17) 1 d PD A 1
C16 C 0.0057(17) 0.3443(13) 0.8323(11) 0.028(5) Uani 0.859(17) 1 d PD A 1
H16 H 0.0578 0.4077 0.8319 0.033 Uiso 0.859(17) 1 calc PR A 1
C17 C -0.134(2) 0.3309(18) 0.8211(15) 0.035(5) Uani 0.859(17) 1 d PD A 1
H17 H -0.1814 0.3844 0.8126 0.042 Uiso 0.859(17) 1 calc PR A 1
C18 C -0.210(2) 0.2364(18) 0.8221(17) 0.039(6) Uani 0.859(17) 1 d PD A 1
H18 H -0.3088 0.2271 0.8145 0.047 Uiso 0.859(17) 1 calc PR A 1
C19 C -0.142(2) 0.157(2) 0.8341(15) 0.033(5) Uani 0.859(17) 1 d PD A 1
H19 H -0.1945 0.0942 0.8363 0.040 Uiso 0.859(17) 1 calc PR A 1
C20 C 0.0028(18) 0.1689(14) 0.8428(13) 0.023(4) Uani 0.859(17) 1 d PD A 1
C21 C 0.013(3) 0.0001(17) 0.8558(18) 0.040(6) Uani 0.859(17) 1 d PD A 1
H21A H -0.0228 0.0156 0.9102 0.060 Uiso 0.859(17) 1 calc PR A 1
H21B H 0.0800 -0.0469 0.8562 0.060 Uiso 0.859(17) 1 calc PR A 1
H21C H -0.0657 -0.0335 0.8064 0.060 Uiso 0.859(17) 1 calc PR A 1
O6A O 0.0057(17) 0.3443(13) 0.8323(11) 0.027(3) Uani 0.141(17) 1 d PD A 2
C15A C 0.097(5) 0.201(3) 0.845(6) 0.021(4) Uani 0.141(17) 1 d PD A 2
C16A C 0.0807(13) 0.0965(10) 0.8477(8) 0.028(5) Uani 0.141(17) 1 d PD A 2
H16A H 0.1568 0.0635 0.8604 0.033 Uiso 0.141(17) 1 calc PR A 2
C17A C -0.060(5) 0.048(8) 0.829(7) 0.035(5) Uani 0.141(17) 1 d PD A 2
H17A H -0.0760 -0.0230 0.8262 0.042 Uiso 0.141(17) 1 calc PR A 2
C18A C -0.180(12) 0.091(12) 0.815(10) 0.039(6) Uani 0.141(17) 1 d PD A 2
H18A H -0.2704 0.0514 0.8071 0.047 Uiso 0.141(17) 1 calc PR A 2
C19A C -0.161(10) 0.193(11) 0.812(10) 0.033(5) Uani 0.141(17) 1 d PD A 2
H19A H -0.2382 0.2249 0.7998 0.040 Uiso 0.141(17) 1 calc PR A 2
C20A C -0.022(7) 0.245(6) 0.830(7) 0.023(4) Uani 0.141(17) 1 d PD A 2
C21A C -0.117(12) 0.390(11) 0.795(11) 0.040(6) Uani 0.141(17) 1 d PD A 2
H21D H -0.1565 0.3465 0.7349 0.060 Uiso 0.141(17) 1 calc PR A 2
H21E H -0.0814 0.4614 0.7969 0.060 Uiso 0.141(17) 1 calc PR A 2
H21F H -0.1891 0.3916 0.8305 0.060 Uiso 0.141(17) 1 calc PR A 2
C22 C 0.4112(16) 0.1342(11) 0.7949(11) 0.017(3) Uani 1 1 d . A .
C23 C 0.3461(17) 0.0533(12) 0.7213(11) 0.021(3) Uani 1 1 d . . .
H23 H 0.3147 0.0664 0.6686 0.026 Uiso 1 1 calc R A .
C24 C 0.3262(18) -0.0488(13) 0.7242(12) 0.026(4) Uani 1 1 d . A .
H24 H 0.2793 -0.1053 0.6739 0.031 Uiso 1 1 calc R . .
C25 C 0.3748(19) -0.0668(13) 0.8000(12) 0.027(4) Uani 1 1 d . . .
H25 H 0.3585 -0.1358 0.8024 0.032 Uiso 1 1 calc R A .
C26 C 0.4476(18) 0.0145(12) 0.8735(12) 0.023(3) Uani 1 1 d . A .
H26 H 0.4841 0.0004 0.9249 0.028 Uiso 1 1 calc R . .
C27 C 0.4666(16) 0.1163(12) 0.8715(10) 0.018(3) Uani 1 1 d . . .
C28 C 0.6145(18) 0.1862(13) 1.0122(11) 0.024(4) Uani 1 1 d . . .
H28A H 0.5497 0.1554 1.0417 0.036 Uiso 1 1 calc R A .
H28B H 0.6677 0.2533 1.0525 0.036 Uiso 1 1 calc R . .
H28C H 0.6793 0.1388 0.9934 0.036 Uiso 1 1 calc R . .
C29 C 0.0102(17) 0.0060(13) 0.6058(11) 0.022(3) Uani 1 1 d . . .
C30 C -0.039(2) -0.1019(13) 0.5986(13) 0.030(4) Uani 1 1 d . . .
H30A H -0.0010 -0.1484 0.5526 0.045 Uiso 1 1 calc R . .
H30B H -0.1411 -0.1176 0.5841 0.045 Uiso 1 1 calc R . .
H30C H -0.0063 -0.1126 0.6541 0.045 Uiso 1 1 calc R . .
C31 C 0.3054(16) 0.4991(12) 0.4651(10) 0.018(3) Uani 1 1 d . . .
C32 C 0.3047(18) 0.5447(13) 0.3954(11) 0.021(3) Uani 1 1 d . . .
H32A H 0.3219 0.4936 0.3433 0.032 Uiso 1 1 calc R . .
H32B H 0.3782 0.6070 0.4140 0.032 Uiso 1 1 calc R . .
H32C H 0.2134 0.5642 0.3820 0.032 Uiso 1 1 calc R . .
C33 C 0.5677(15) 0.4379(11) 0.9411(10) 0.014(3) Uani 1 1 d . . .
H33 H 0.6136 0.3953 0.9008 0.017 Uiso 1 1 calc R A .
C34 C 0.4385(15) 0.4598(11) 0.9125(9) 0.013(3) Uani 1 1 d . A .
C35 C 0.3702(15) 0.5214(11) 0.9709(10) 0.015(3) Uani 1 1 d . . .
H35 H 0.2815 0.5358 0.9509 0.017 Uiso 1 1 calc R A .
C36 C 0.671(3) 0.035(2) 0.618(2) 0.060(8) Uani 1 1 d . . .
C37 C 0.686(3) 0.104(3) 0.565(3) 0.091(12) Uani 1 1 d . . .
H37A H 0.7724 0.1560 0.5908 0.136 Uiso 1 1 calc R . .
H37B H 0.6057 0.1393 0.5631 0.136 Uiso 1 1 calc R . .
H37C H 0.6912 0.0623 0.5056 0.136 Uiso 1 1 calc R . .
N4 N 0.663(3) -0.0194(18) 0.6582(18) 0.076(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 P1 124.5(4) . . ?
N3 Cu1 Br1 103.9(4) . . ?
P1 Cu1 Br1 112.61(12) . . ?
N3 Cu1 Br2 102.5(4) . . ?
P1 Cu1 Br2 110.15(13) . . ?
Br1 Cu1 Br2 100.08(8) . . ?
N3 Cu1 Cu2 141.7(4) . . ?
P1 Cu1 Cu2 93.59(12) . . ?
Br1 Cu1 Cu2 58.54(7) . . ?
Br2 Cu1 Cu2 54.61(6) . . ?
N2 Cu2 P2 116.2(4) . . ?
N2 Cu2 Br2 109.3(4) . . ?
P2 Cu2 Br2 121.44(13) . . ?
N2 Cu2 Br1 108.4(4) . . ?
P2 Cu2 Br1 96.97(13) . . ?
Br2 Cu2 Br1 101.74(8) . . ?
N2 Cu2 Cu1 152.8(4) . . ?
P2 Cu2 Cu1 89.51(12) . . ?
Br2 Cu2 Cu1 58.76(7) . . ?
Br1 Cu2 Cu1 56.53(6) . . ?
Cu1 Br1 Cu2 64.93(7) . . ?
Cu2 Br2 Cu1 66.63(7) . . ?
O3 P1 O1 98.5(5) . . ?
O3 P1 N1 98.3(6) . . ?
O1 P1 N1 102.7(6) . . ?
O3 P1 Cu1 120.0(4) . . ?
O1 P1 Cu1 119.0(4) . . ?
N1 P1 Cu1 114.8(5) . . ?
O7 P2 O5 98.8(6) . . ?
O7 P2 N1 98.2(6) . . ?
O5 P2 N1 101.5(6) . . ?
O7 P2 Cu2 118.3(4) . . ?
O5 P2 Cu2 117.6(4) . . ?
N1 P2 Cu2 118.7(4) . . ?
C1 O1 P1 123.3(9) . . ?
C6 O2 C7 117.3(13) . . ?
C8 O3 P1 125.9(9) . . ?
C13 O4 C14 116.4(12) . . ?
C15 O5 C15A 38(2) . . ?
C15 O5 P2 115.9(10) . . ?
C15A O5 P2 123(4) . . ?
C22 O7 P2 118.7(9) . . ?
C27 O8 C28 117.7(12) . . ?
C34 N1 P2 119.4(9) . . ?
C34 N1 P1 121.0(9) . . ?
P2 N1 P1 119.6(7) . . ?
C29 N2 Cu2 163.9(13) . . ?
C31 N3 Cu1 174.9(13) . . ?
C2 C1 O1 121.9(13) . . ?
C2 C1 C6 121.2(13) . . ?
O1 C1 C6 116.9(13) . . ?
C1 C2 C3 119.9(15) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.4(16) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.2(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.9(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O2 C6 C5 125.6(15) . . ?
O2 C6 C1 115.9(13) . . ?
C5 C6 C1 118.4(14) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 121.4(14) . . ?
C9 C8 O3 119.8(13) . . ?
C13 C8 O3 118.7(13) . . ?
C8 C9 C10 119.5(15) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 119.4(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.4(15) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.6(15) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
O4 C13 C12 125.8(14) . . ?
O4 C13 C8 115.5(13) . . ?
C12 C13 C8 118.7(15) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 O6 C21 117.9(16) . . ?
C20 C15 O5 116.2(15) . . ?
C20 C15 C16 121.5(16) . . ?
O5 C15 C16 122.3(15) . . ?
C17 C16 C15 120.0(17) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O6 C20 C15 115.4(15) . . ?
O6 C20 C19 126.3(18) . . ?
C15 C20 C19 118.2(19) . . ?
C20A C15A O5 111(4) . . ?
C18A C17A H17A 115.7 . . ?
C19A C18A C17A 118(10) . . ?
C19A C18A H18A 121.1 . . ?
C17A C18A H18A 121.1 . . ?
C18A C19A C20A 116(10) . . ?
C18A C19A H19A 122.1 . . ?
C20A C19A H19A 122.1 . . ?
C19A C20A C15A 126(9) . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 C27 121.4(14) . . ?
C23 C22 O7 121.9(14) . . ?
C27 C22 O7 116.6(14) . . ?
C22 C23 C24 119.5(16) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.6(16) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.1(15) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 119.7(16) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O8 C27 C26 125.6(14) . . ?
O8 C27 C22 115.8(13) . . ?
C26 C27 C22 118.6(15) . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 178.1(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 179.4(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 119.7(14) . 2_667 ?
C34 C33 H33 120.1 . . ?
C35 C33 H33 120.1 2_667 . ?
C35 C34 C33 120.6(13) . . ?
C35 C34 N1 119.4(12) . . ?
C33 C34 N1 120.0(13) . . ?
C34 C35 C33 119.6(13) . 2_667 ?
C34 C35 H35 120.2 . . ?
C33 C35 H35 120.2 2_667 . ?
N4 C36 C37 177(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.994(13) . ?
Cu1 P1 2.191(4) . ?
Cu1 Br1 2.525(2) . ?
Cu1 Br2 2.554(2) . ?
Cu1 Cu2 2.742(3) . ?
Cu2 N2 1.990(14) . ?
Cu2 P2 2.178(4) . ?
Cu2 Br2 2.435(2) . ?
Cu2 Br1 2.582(2) . ?
P1 O3 1.624(11) . ?
P1 O1 1.625(10) . ?
P1 N1 1.694(12) . ?
P2 O7 1.624(10) . ?
P2 O5 1.627(11) . ?
P2 N1 1.687(12) . ?
O1 C1 1.397(16) . ?
O2 C6 1.360(19) . ?
O2 C7 1.43(2) . ?
O3 C8 1.400(17) . ?
O4 C13 1.365(19) . ?
O4 C14 1.439(19) . ?
O5 C15 1.39(2) . ?
O5 C15A 1.42(3) . ?
O7 C22 1.400(17) . ?
O8 C27 1.360(19) . ?
O8 C28 1.427(19) . ?
N1 C34 1.455(18) . ?
N2 C29 1.14(2) . ?
N3 C31 1.14(2) . ?
C1 C2 1.38(2) . ?
C1 C6 1.40(2) . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.39(2) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.38(2) . ?
C8 C13 1.40(2) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O6 C20 1.34(2) . ?
O6 C21 1.45(2) . ?
C15 C20 1.39(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.34(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.41(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15A C20A 1.41(3) . ?
C17A C18A 1.40(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.39(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.40(3) . ?
C19A H19A 0.9500 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.37(2) . ?
C22 C27 1.40(2) . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(2) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.45(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.46(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.39(2) . ?
C33 C35 1.39(2) 2_667 ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C35 C33 1.39(2) 2_667 ?
C35 H35 0.9500 . ?
C36 N4 1.14(4) . ?
C36 C37 1.47(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
